data_16611 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Phosphorylation of SUMO-interacting motif by CK2 enhances Daxx SUMO binding activity. ; _BMRB_accession_number 16611 _BMRB_flat_file_name bmr16611.str _Entry_type new _Submission_date 2009-11-17 _Accession_date 2009-11-17 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'This entry describes the solution structure of complex between Small Ubiquitin like Modifier -1 (SUMO-1) and the synthetic peptide derived from the C-terminal SUMO Interacting Motif (SIM) of Death Associated Protein -6.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar T. . 2 Huang Tai-Huang . . 3 Shih Hsiu-Ming . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 685 "13C chemical shifts" 493 "15N chemical shifts" 120 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-10-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR chemical shift assignments of a complex between SUMO-1 and SIM peptide derived from the C-terminus of Daxx.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20927612 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Naik Mandar T. . 2 Chang Che-Chang . . 3 Naik Nandita M. . 4 Kung 'Camy C-H' . . 5 Shih Hsiu-Ming . . 6 Huang Tai-Huang . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 75 _Page_last 77 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SUMO-1 Daxx SIM complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SUMO1 $SUMO1 DAXX20 $DAXX20 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Regulation of the corepressor function of Daxx.' 'Localization and sequestration of Daxx.' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SUMO1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SUMO1 _Molecular_mass 11149.640 _Mol_thiol_state 'all free' loop_ _Biological_function 'Ubiquitin-like protein which can be covalently attached to target lysines as a monomer. Does not seem to be involved in protein degradation and may function as an antagonist of ubiquitin in the degradation process. Plays a role in a number of cellular processes such as nuclear transport, DNA replication and repair, mitosis and signal transduction.' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 97 _Mol_residue_sequence ; MSDQEAKPSTEDLGDKKEGE YIKLKVIGQDSSEIHFKVKM TTHLKKLKESYCQRQGVPMN SLRFLFEGQRIADNHTPKEL GMEEEDVIEVYQEQTGG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ASP 4 GLN 5 GLU 6 ALA 7 LYS 8 PRO 9 SER 10 THR 11 GLU 12 ASP 13 LEU 14 GLY 15 ASP 16 LYS 17 LYS 18 GLU 19 GLY 20 GLU 21 TYR 22 ILE 23 LYS 24 LEU 25 LYS 26 VAL 27 ILE 28 GLY 29 GLN 30 ASP 31 SER 32 SER 33 GLU 34 ILE 35 HIS 36 PHE 37 LYS 38 VAL 39 LYS 40 MET 41 THR 42 THR 43 HIS 44 LEU 45 LYS 46 LYS 47 LEU 48 LYS 49 GLU 50 SER 51 TYR 52 CYS 53 GLN 54 ARG 55 GLN 56 GLY 57 VAL 58 PRO 59 MET 60 ASN 61 SER 62 LEU 63 ARG 64 PHE 65 LEU 66 PHE 67 GLU 68 GLY 69 GLN 70 ARG 71 ILE 72 ALA 73 ASP 74 ASN 75 HIS 76 THR 77 PRO 78 LYS 79 GLU 80 LEU 81 GLY 82 MET 83 GLU 84 GLU 85 GLU 86 ASP 87 VAL 88 ILE 89 GLU 90 VAL 91 TYR 92 GLN 93 GLU 94 GLN 95 THR 96 GLY 97 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17536 SUMO1 100.00 97 100.00 100.00 1.26e-63 BMRB 25299 entity 100.00 97 100.00 100.00 1.26e-63 PDB 1A5R "Structure Determination Of The Small Ubiquitin-Related Modifier Sumo-1, Nmr, 10 Structures" 100.00 103 100.00 100.00 1.56e-63 PDB 1TGZ "Structure Of Human Senp2 In Complex With Sumo-1" 82.47 80 100.00 100.00 1.32e-50 PDB 1WYW "Crystal Structure Of Sumo1-Conjugated Thymine Dna Glycosylase" 100.00 97 100.00 100.00 1.26e-63 PDB 1Y8R "Sumo E1 Activating Enzyme Sae1-Sae2-Sumo1-Mg-Atp Complex" 100.00 97 100.00 100.00 1.26e-63 PDB 1Z5S "Crystal Structure Of A Complex Between Ubc9, Sumo-1, Rangap1 And Nup358RANBP2" 82.47 82 100.00 100.00 1.49e-50 PDB 2ASQ "Solution Structure Of Sumo-1 In Complex With A Sumo-Binding Motif (Sbm)" 100.00 97 100.00 100.00 1.26e-63 PDB 2BF8 "Crystal Structure Of Sumo Modified Ubiquitin Conjugating Enzyme E2-25k" 79.38 77 100.00 100.00 1.44e-48 PDB 2G4D "Crystal Structure Of Human Senp1 Mutant (C603s) In Complex With Sumo-1" 80.41 78 100.00 100.00 3.30e-49 PDB 2IO2 "Crystal Structure Of Human Senp2 In Complex With Rangap1-sumo-1" 82.47 82 100.00 100.00 1.49e-50 PDB 2IY0 "Senp1 (Mutant) Sumo1 Rangap" 80.41 82 100.00 100.00 2.78e-49 PDB 2IY1 "Senp1 (Mutant) Full Length Sumo1" 80.41 83 100.00 100.00 3.56e-49 PDB 2KQS "Phosphorylation Of Sumo-interacting Motif By Ck2 Enhances Daxx Sumo Binding Activity" 100.00 99 100.00 100.00 1.52e-63 PDB 2LAS "Molecular Determinants Of Paralogue-Specific Sumo-Sim Recognition" 80.41 78 100.00 100.00 3.30e-49 PDB 2MW5 "Backbone Fold Of Human Small Ubiquitin Like Modifier Protein-1 (sumo- 1) Based On Prot3d-nmr Approach" 100.00 97 100.00 100.00 1.26e-63 PDB 2PE6 "Non-Covalent Complex Between Human Sumo-1 And Human Ubc9" 100.00 97 100.00 100.00 1.26e-63 PDB 2UYZ "Non-Covalent Complex Between Ubc9 And Sumo1" 80.41 79 100.00 100.00 3.01e-49 PDB 2VRR "Structure Of Sumo Modified Ubc9" 80.41 79 100.00 100.00 3.01e-49 PDB 3KYC "Human Sumo E1 Complex With A Sumo1-Amp Mimic" 100.00 97 98.97 98.97 1.35e-62 PDB 3KYD "Human Sumo E1~sumo1-amp Tetrahedral Intermediate Mimic" 98.97 115 98.96 98.96 9.27e-62 PDB 3RZW "Crystal Structure Of The Monobody Ysmb-9 Bound To Human Sumo1" 100.00 99 98.97 98.97 1.64e-62 PDB 3UIP "Complex Between Human Rangap1-sumo1, Ubc9 And The Ir1 Domain From Ranbp2 Containing Ir2 Motif Ii" 82.47 80 100.00 100.00 1.32e-50 PDB 4WJN "Crystal Structure Of Sumo1 In Complex With Phosphorylated Pml" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJO "Crystal Structure Of Sumo1 In Complex With Pml" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJP "Crystal Structure Of Sumo1 In Complex With Phosphorylated Daxx" 83.51 83 98.77 98.77 3.87e-50 PDB 4WJQ "Crystal Structure Of Sumo1 In Complex With Daxx" 83.51 83 98.77 98.77 3.87e-50 DBJ BAB22172 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAB27379 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAB93477 "ubiquitin-homology domain protein PIC1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAC40739 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 DBJ BAE35024 "unnamed protein product [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAA67898 "SMT3C protein [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAG31129 "hypothetical protein RCJMB04_2j18 [Gallus gallus]" 100.00 101 97.94 97.94 2.64e-62 EMBL CAG46944 "UBL1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAG46953 "UBL1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 EMBL CAH92616 "hypothetical protein [Pongo abelii]" 100.00 101 100.00 100.00 1.04e-63 GB AAB39999 "sentrin [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAB40388 "ubiquitin-homology domain protein PIC1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAB40390 "gap modifying protein 1 [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 GB AAC39959 "ubiquitin-homology domain protein [Mus musculus]" 100.00 101 100.00 100.00 1.04e-63 GB AAC50733 "similar to ubiquitin and to yeast Smt3p (suppressor of MIF2); Method: conceptual translation supplied by author [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001005781 "small ubiquitin-related modifier 1 isoform a precursor [Homo sapiens]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001005782 "small ubiquitin-related modifier 1 isoform b precursor [Homo sapiens]" 71.13 76 100.00 100.00 9.67e-43 REF NP_001009672 "small ubiquitin-related modifier 1 precursor [Rattus norvegicus]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001030535 "small ubiquitin-related modifier 1 precursor [Bos taurus]" 100.00 101 100.00 100.00 1.04e-63 REF NP_001106146 "small ubiquitin-related modifier 1 precursor [Sus scrofa]" 100.00 101 100.00 100.00 1.04e-63 SP A7WLH8 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.04e-63 SP P63165 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=GAP-modifying protein 1; Short=GMP1; AltName: Ful" 100.00 101 100.00 100.00 1.04e-63 SP P63166 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; AltName: Full=SMT3 homolog 3; AltName: Full=Ubiquitin-homology " 100.00 101 100.00 100.00 1.04e-63 SP Q2EF74 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.13e-63 SP Q5E9D1 "RecName: Full=Small ubiquitin-related modifier 1; Short=SUMO-1; Flags: Precursor" 100.00 101 100.00 100.00 1.04e-63 TPG DAA32560 "TPA: small ubiquitin-related modifier 1 precursor [Bos taurus]" 100.00 101 100.00 100.00 1.04e-63 stop_ save_ save_DAXX20 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DAXX20 _Molecular_mass 2151.341 _Mol_thiol_state 'all free' loop_ _Biological_function 'Proposed to mediate activation of the JNK pathway and apoptosis via MAP3K5 in response to signaling from TNFRSF6 and TGFBR2. Interaction with HSPB1/HSP27 may prevent interaction with TNFRSF6 and MAP3K5 and block DAXX-mediated apoptosis. In contrast, in lymphoid cells JNC activation and TNFRSF6-mediated apoptosis may not involve DAXX. Seems to regulate transcription in PML/POD/ND10 nuclear bodies together with PML and may influence TNFRSF6-dependent apoptosis thereby. Down-regulates basal and activated transcription. Seems to act as a transcriptional co-repressor and inhibits PAX3 and ETS1 through direct protein-protein interaction. Modulates PAX5 activity. Its transcription repressor activity is modulated by recruiting it to subnuclear compartments like the nucleolus or PML/POD/ND10 nuclear bodies through interactions with MCSR1 and PML, respectively.' stop_ _Details 'Peptide derived from last 20 amino acids of Daxx. Can be written as Daxx721-740.' _Residue_count 20 _Mol_residue_sequence KTSVATQCDPEEIIVLSDSD loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 721 LYS 2 722 THR 3 723 SER 4 724 VAL 5 725 ALA 6 726 THR 7 727 GLN 8 728 CYS 9 729 ASP 10 730 PRO 11 731 GLU 12 732 GLU 13 733 ILE 14 734 ILE 15 735 VAL 16 736 LEU 17 737 SER 18 738 ASP 19 739 SER 20 740 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2KQS "Phosphorylation Of Sumo-interacting Motif By Ck2 Enhances Daxx Sumo Binding Activity" 100.00 22 100.00 100.00 1.15e-03 DBJ BAA34295 "Daxx [Homo sapiens]" 100.00 740 100.00 100.00 6.01e-03 DBJ BAB83524 "Daxx [Rattus norvegicus]" 100.00 731 100.00 100.00 6.53e-03 DBJ BAD97124 "death-associated protein 6 variant [Homo sapiens]" 100.00 740 100.00 100.00 6.07e-03 DBJ BAE02344 "unnamed protein product [Macaca fascicularis]" 100.00 429 100.00 100.00 5.34e-03 DBJ BAE21895 "unnamed protein product [Mus musculus]" 100.00 740 100.00 100.00 6.74e-03 EMBL CAE83918 "death domain-associated protein [Rattus norvegicus]" 100.00 730 100.00 100.00 6.52e-03 EMBL CAG33366 "DAXX [Homo sapiens]" 100.00 740 100.00 100.00 6.01e-03 EMBL CAH91194 "hypothetical protein [Pongo abelii]" 100.00 742 100.00 100.00 5.37e-03 GB AAB63043 "Daxx [Homo sapiens]" 100.00 248 100.00 100.00 3.29e-03 GB AAB66585 "Fas-binding protein Daxx [Homo sapiens]" 100.00 740 100.00 100.00 6.49e-03 GB AAB66586 "Fas-binding protein Daxx [Chlorocebus aethiops]" 100.00 736 100.00 100.00 6.06e-03 GB AAB92671 "Fas binding protein [Homo sapiens]" 100.00 740 100.00 100.00 6.01e-03 GB AAC39853 "CENP-C binding protein [Homo sapiens]" 100.00 740 100.00 100.00 6.01e-03 REF NP_001135441 "death domain-associated protein 6 isoform a [Homo sapiens]" 100.00 740 100.00 100.00 6.01e-03 REF NP_001135442 "death domain-associated protein 6 isoform b [Homo sapiens]" 100.00 752 100.00 100.00 6.15e-03 REF NP_001186662 "death domain-associated protein 6 [Mus musculus]" 100.00 740 100.00 100.00 6.74e-03 REF NP_001241646 "death domain-associated protein 6 isoform c [Homo sapiens]" 100.00 665 100.00 100.00 5.77e-03 REF NP_001341 "death domain-associated protein 6 isoform a [Homo sapiens]" 100.00 740 100.00 100.00 6.01e-03 SP O18805 "RecName: Full=Death domain-associated protein 6; AltName: Full=Daxx [Chlorocebus aethiops]" 100.00 736 100.00 100.00 6.06e-03 SP O35613 "RecName: Full=Death domain-associated protein 6; AltName: Full=Daxx [Mus musculus]" 100.00 739 100.00 100.00 6.74e-03 SP Q8VIB2 "RecName: Full=Death domain-associated protein 6; AltName: Full=Daxx [Rattus norvegicus]" 100.00 731 100.00 100.00 6.53e-03 SP Q9UER7 "RecName: Full=Death domain-associated protein 6; AltName: Full=Daxx; Short=hDaxx; AltName: Full=ETS1-associated protein 1; Shor" 100.00 740 100.00 100.00 6.01e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $SUMO1 Human 9606 Eukaryota Metazoa Homo sapiens SUMO1 'Small ubiquitin-related modifier 1' $DAXX20 Human 9606 Eukaryota Metazoa Homo sapiens DAXX 'Death domain-associated protein 6' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $SUMO1 'recombinant technology' . . . BL21(DE3) pGex-4T1 'The protein was expressed as fusion protein with Glutathione S-Transferase and then separated from the fusion partner using Thrombin protease.' $DAXX20 'recombinant technology' . . . BL21(DE3) pGex-4T1 'The protein was expressed as fusion protein with Glutathione S-Transferase and then separated from the fusion partner using Thrombin protease.' $DAXX20 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uses synthetic DAXX20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $SUMO1 . mM 0.27 0.5 '[U-100% 15N]' $DAXX20 . mM 0 1.7 'natural abundance' 'potassium phosphate' 10 mM . . 'natural abundance' 'potassium chloride' 100 mM . . 'natural abundance' DTT 2 mM . . 'natural abundance' EDTA 0.1 mM . . 'natural abundance' 'sodium azide' 0.001 % . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'Uses synthetic DAXX20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SUMO1 0.5 mM '[U-100% 13C; U-100% 15N]' $DAXX20 2 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Uses Recombinant DAXX20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SUMO1 2 mM 'natural abundance' $DAXX20 0.5 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'Uses Recombinant DAXX20' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SUMO1 0.5 mM '[U-100% 13C; U-100% 15N]' $DAXX20 0.5 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 10 mM 'natural abundance' 'potassium chloride' 100 mM 'natural abundance' DTT 2 mM 'natural abundance' EDTA 0.1 mM 'natural abundance' 'sodium azide' 0.001 % 'natural abundance' 'Pf1 phage' 0.0066 w/v 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . brunger@stanford.edu stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_CBCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_3 save_ save_3D_HNCO_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_1H-15N_TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_3 save_ save_3D_HCCH-COSY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_3 save_ save_3D_CCH-TOCSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_2 save_ save_3D_CCH-TOCSY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_-_F1_filtered_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY - F1 filtered' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_-_F1_filtered_23 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY - F1 filtered' _Sample_label $sample_2 save_ save_3D_HNHA_24 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_-_IPAP_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC - IPAP' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 290 0.1 K pH 6.5 0.05 pH pressure 1 . atm 'ionic strength' 0.1 0.001 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-COSY' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name SUMO1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HA H 4.556 0.012 1 2 1 1 MET HB2 H 2.200 0.010 1 3 1 1 MET HB3 H 2.200 0.010 1 4 1 1 MET HE H 2.140 0.010 1 5 1 1 MET HG2 H 2.644 0.010 2 6 1 1 MET HG3 H 2.644 0.010 2 7 1 1 MET C C 176.539 0.100 1 8 1 1 MET CA C 56.166 0.100 1 9 1 1 MET CB C 32.636 0.100 1 10 1 1 MET CE C 16.950 0.100 1 11 1 1 MET CG C 32.057 0.100 1 12 1 1 MET N N 121.961 0.100 1 13 2 2 SER H H 8.404 0.003 1 14 2 2 SER HA H 4.544 0.010 1 15 2 2 SER HB2 H 3.947 0.004 2 16 2 2 SER HB3 H 3.952 0.010 2 17 2 2 SER C C 174.523 0.010 1 18 2 2 SER CA C 58.271 0.100 1 19 2 2 SER CB C 63.907 0.100 1 20 2 2 SER N N 116.474 0.101 1 21 3 3 ASP H H 8.476 0.013 1 22 3 3 ASP HA H 4.626 0.001 1 23 3 3 ASP HB2 H 2.736 0.017 1 24 3 3 ASP HB3 H 2.736 0.017 1 25 3 3 ASP C C 176.502 0.100 1 26 3 3 ASP CA C 54.902 0.100 1 27 3 3 ASP CB C 41.305 0.216 1 28 3 3 ASP N N 121.940 0.100 1 29 4 4 GLN H H 8.303 0.008 1 30 4 4 GLN HA H 4.337 0.021 1 31 4 4 GLN HB2 H 2.232 0.001 2 32 4 4 GLN HB3 H 2.044 0.010 2 33 4 4 GLN HE21 H 7.650 0.014 1 34 4 4 GLN HE22 H 7.007 0.023 1 35 4 4 GLN HG2 H 2.408 0.010 2 36 4 4 GLN HG3 H 2.411 0.004 2 37 4 4 GLN C C 176.104 0.100 1 38 4 4 GLN CA C 56.016 0.100 1 39 4 4 GLN CB C 29.494 0.100 1 40 4 4 GLN CG C 33.822 0.053 1 41 4 4 GLN N N 119.757 0.032 1 42 4 4 GLN NE2 N 112.205 0.046 1 43 5 5 GLU H H 8.350 0.004 1 44 5 5 GLU HA H 4.290 0.015 1 45 5 5 GLU HB2 H 2.021 0.100 2 46 5 5 GLU HB3 H 2.027 0.016 2 47 5 5 GLU HG2 H 2.304 0.027 2 48 5 5 GLU HG3 H 2.301 0.020 2 49 5 5 GLU C C 176.115 0.100 1 50 5 5 GLU CA C 56.706 0.105 1 51 5 5 GLU CB C 30.173 0.100 1 52 5 5 GLU CG C 31.370 0.100 1 53 5 5 GLU N N 121.587 0.033 1 54 6 6 ALA H H 8.348 0.019 1 55 6 6 ALA HA H 4.335 0.005 1 56 6 6 ALA HB H 1.417 0.001 1 57 6 6 ALA C C 177.349 0.100 1 58 6 6 ALA CA C 52.464 0.120 1 59 6 6 ALA CB C 19.140 0.100 1 60 6 6 ALA N N 125.336 0.030 1 61 7 7 LYS H H 8.390 0.012 1 62 7 7 LYS HA H 4.644 0.007 1 63 7 7 LYS HB2 H 1.873 0.017 1 64 7 7 LYS HB3 H 1.873 0.017 1 65 7 7 LYS HD2 H 1.724 0.001 2 66 7 7 LYS HD3 H 1.757 0.025 2 67 7 7 LYS HE2 H 3.044 0.007 2 68 7 7 LYS HE3 H 3.034 0.100 2 69 7 7 LYS HG2 H 1.502 0.009 2 70 7 7 LYS HG3 H 1.503 0.010 2 71 7 7 LYS C C 174.480 0.100 1 72 7 7 LYS CA C 54.119 0.109 1 73 7 7 LYS CB C 32.755 0.068 1 74 7 7 LYS CD C 29.043 0.100 1 75 7 7 LYS CE C 42.203 0.047 1 76 7 7 LYS CG C 24.694 0.100 1 77 7 7 LYS N N 122.160 0.209 1 78 8 8 PRO HA H 4.527 0.020 1 79 8 8 PRO HB2 H 2.372 0.009 2 80 8 8 PRO HB3 H 1.969 0.025 2 81 8 8 PRO HD2 H 3.877 0.013 2 82 8 8 PRO HD3 H 3.676 0.013 2 83 8 8 PRO HG2 H 2.068 0.005 2 84 8 8 PRO HG3 H 2.073 0.002 2 85 8 8 PRO C C 176.991 0.100 1 86 8 8 PRO CA C 63.289 0.100 1 87 8 8 PRO CB C 32.206 0.078 1 88 8 8 PRO CD C 50.707 0.046 1 89 8 8 PRO CG C 27.622 0.056 1 90 9 9 SER H H 8.682 0.004 1 91 9 9 SER HA H 4.543 0.010 1 92 9 9 SER HB2 H 3.989 0.021 1 93 9 9 SER HB3 H 3.989 0.021 1 94 9 9 SER C C 175.095 0.100 1 95 9 9 SER CA C 58.322 0.097 1 96 9 9 SER CB C 64.259 0.100 1 97 9 9 SER N N 116.894 0.031 1 98 10 10 THR H H 8.319 0.004 1 99 10 10 THR HA H 4.340 0.001 1 100 10 10 THR HB H 4.339 0.100 1 101 10 10 THR HG2 H 1.247 0.006 1 102 10 10 THR C C 174.690 0.100 1 103 10 10 THR CA C 62.065 0.100 1 104 10 10 THR CB C 69.737 0.100 1 105 10 10 THR CG2 C 21.657 0.024 1 106 10 10 THR N N 115.721 0.035 1 107 11 11 GLU H H 8.466 0.007 1 108 11 11 GLU HA H 4.330 0.005 1 109 11 11 GLU HB2 H 2.057 0.100 1 110 11 11 GLU HB3 H 2.057 0.100 1 111 11 11 GLU HG2 H 2.296 0.017 2 112 11 11 GLU HG3 H 2.306 0.011 2 113 11 11 GLU C C 175.950 0.100 1 114 11 11 GLU CA C 56.755 0.100 1 115 11 11 GLU CB C 30.240 0.100 1 116 11 11 GLU CG C 36.275 0.107 1 117 11 11 GLU N N 122.816 0.100 1 118 12 12 ASP H H 8.471 0.004 1 119 12 12 ASP HA H 4.666 0.100 1 120 12 12 ASP HB2 H 2.796 0.005 2 121 12 12 ASP HB3 H 2.799 0.100 2 122 12 12 ASP C C 176.391 0.100 1 123 12 12 ASP CA C 54.018 0.100 1 124 12 12 ASP CB C 41.680 0.100 1 125 12 12 ASP N N 121.985 0.020 1 126 13 13 LEU H H 8.432 0.016 1 127 13 13 LEU HA H 4.385 0.023 1 128 13 13 LEU HB2 H 1.701 0.018 2 129 13 13 LEU HB3 H 1.711 0.013 2 130 13 13 LEU HD1 H 0.927 0.012 2 131 13 13 LEU HD2 H 0.883 0.010 2 132 13 13 LEU HG H 1.675 0.003 1 133 13 13 LEU C C 178.261 0.100 1 134 13 13 LEU CA C 55.445 0.100 1 135 13 13 LEU CB C 42.374 0.100 1 136 13 13 LEU CD1 C 25.076 0.100 2 137 13 13 LEU CD2 C 23.312 0.188 2 138 13 13 LEU CG C 27.111 0.050 1 139 13 13 LEU N N 123.611 0.049 1 140 14 14 GLY H H 8.510 0.003 1 141 14 14 GLY HA2 H 3.968 0.007 1 142 14 14 GLY HA3 H 3.968 0.007 1 143 14 14 GLY C C 174.050 0.100 1 144 14 14 GLY CA C 45.554 0.050 1 145 14 14 GLY N N 108.959 0.049 1 146 15 15 ASP H H 8.334 0.001 1 147 15 15 ASP HA H 4.639 0.017 1 148 15 15 ASP HB2 H 2.692 0.012 2 149 15 15 ASP HB3 H 2.718 0.010 2 150 15 15 ASP C C 176.405 0.100 1 151 15 15 ASP CA C 54.490 0.093 1 152 15 15 ASP CB C 41.394 0.125 1 153 15 15 ASP N N 120.587 0.010 1 154 16 16 LYS H H 8.357 0.013 1 155 16 16 LYS HA H 4.349 0.016 1 156 16 16 LYS HB2 H 1.883 0.010 1 157 16 16 LYS HB3 H 1.883 0.010 1 158 16 16 LYS HE2 H 3.267 0.010 2 159 16 16 LYS HE3 H 3.272 0.010 2 160 16 16 LYS HG2 H 1.726 0.012 2 161 16 16 LYS HG3 H 1.726 0.010 2 162 16 16 LYS C C 176.870 0.100 1 163 16 16 LYS CA C 56.455 0.024 1 164 16 16 LYS CB C 29.553 0.100 1 165 16 16 LYS CE C 43.522 0.100 1 166 16 16 LYS CG C 27.062 0.100 1 167 16 16 LYS N N 121.834 0.100 1 168 17 17 LYS H H 8.483 0.002 1 169 17 17 LYS HA H 4.333 0.013 1 170 17 17 LYS HB2 H 1.860 0.010 2 171 17 17 LYS HB3 H 1.838 0.010 2 172 17 17 LYS HD2 H 1.715 0.010 1 173 17 17 LYS HD3 H 1.715 0.010 1 174 17 17 LYS HE2 H 3.042 0.019 2 175 17 17 LYS HE3 H 3.042 0.017 2 176 17 17 LYS HG2 H 1.471 0.100 2 177 17 17 LYS HG3 H 1.471 0.019 2 178 17 17 LYS C C 176.932 0.100 1 179 17 17 LYS CA C 56.962 0.100 1 180 17 17 LYS CB C 32.743 0.081 1 181 17 17 LYS CD C 29.046 0.100 1 182 17 17 LYS CE C 42.311 0.015 1 183 17 17 LYS CG C 24.683 0.137 1 184 17 17 LYS N N 122.331 0.090 1 185 18 18 GLU H H 8.582 0.015 1 186 18 18 GLU HA H 4.339 0.019 1 187 18 18 GLU HB2 H 2.083 0.010 2 188 18 18 GLU HB3 H 2.089 0.017 2 189 18 18 GLU HG2 H 2.316 0.013 2 190 18 18 GLU HG3 H 2.293 0.010 2 191 18 18 GLU C C 177.046 0.100 1 192 18 18 GLU CA C 56.843 0.100 1 193 18 18 GLU CB C 30.458 0.118 1 194 18 18 GLU CG C 36.354 0.013 1 195 18 18 GLU N N 121.888 0.002 1 196 19 19 GLY H H 8.532 0.010 1 197 19 19 GLY HA2 H 4.055 0.011 2 198 19 19 GLY HA3 H 4.045 0.019 2 199 19 19 GLY C C 173.624 0.100 1 200 19 19 GLY CA C 45.348 0.100 1 201 19 19 GLY N N 109.567 0.100 1 202 20 20 GLU H H 8.296 0.005 1 203 20 20 GLU HA H 4.355 0.021 1 204 20 20 GLU HB2 H 1.967 0.023 2 205 20 20 GLU HB3 H 1.960 0.015 2 206 20 20 GLU HG2 H 2.266 0.010 1 207 20 20 GLU HG3 H 2.266 0.010 1 208 20 20 GLU C C 175.597 0.100 1 209 20 20 GLU CA C 56.902 0.059 1 210 20 20 GLU CB C 30.541 0.133 1 211 20 20 GLU CG C 36.508 0.100 1 212 20 20 GLU N N 119.786 0.001 1 213 21 21 TYR H H 8.384 0.012 1 214 21 21 TYR HA H 5.081 0.016 1 215 21 21 TYR HB2 H 2.631 0.012 2 216 21 21 TYR HB3 H 2.627 0.020 2 217 21 21 TYR HD1 H 7.278 0.010 3 218 21 21 TYR HD2 H 7.278 0.010 3 219 21 21 TYR HE1 H 6.883 0.014 3 220 21 21 TYR HE2 H 6.883 0.014 3 221 21 21 TYR C C 176.288 0.100 1 222 21 21 TYR CA C 57.915 0.100 1 223 21 21 TYR CB C 41.687 0.136 1 224 21 21 TYR CD1 C 132.123 0.100 3 225 21 21 TYR CD2 C 132.123 0.100 3 226 21 21 TYR CE1 C 118.585 0.100 3 227 21 21 TYR CE2 C 118.585 0.100 3 228 21 21 TYR N N 118.798 0.131 1 229 22 22 ILE H H 9.174 0.010 1 230 22 22 ILE HA H 4.903 0.014 1 231 22 22 ILE HB H 1.714 0.021 1 232 22 22 ILE HD1 H 0.552 0.011 1 233 22 22 ILE HG12 H 1.340 0.023 2 234 22 22 ILE HG13 H 1.419 0.023 2 235 22 22 ILE HG2 H 0.943 0.027 1 236 22 22 ILE C C 173.666 0.100 1 237 22 22 ILE CA C 59.768 0.100 1 238 22 22 ILE CB C 43.023 0.100 1 239 22 22 ILE CD1 C 14.927 0.060 1 240 22 22 ILE CG1 C 25.964 0.100 1 241 22 22 ILE CG2 C 18.299 0.203 1 242 22 22 ILE N N 116.376 0.051 1 243 23 23 LYS H H 8.664 0.021 1 244 23 23 LYS HA H 5.428 0.017 1 245 23 23 LYS HB2 H 1.882 0.015 2 246 23 23 LYS HB3 H 1.898 0.023 2 247 23 23 LYS HD2 H 1.677 0.024 2 248 23 23 LYS HD3 H 1.649 0.020 2 249 23 23 LYS HG2 H 1.229 0.013 2 250 23 23 LYS HG3 H 1.224 0.017 2 251 23 23 LYS C C 175.616 0.100 1 252 23 23 LYS CA C 54.612 0.100 1 253 23 23 LYS CB C 34.028 0.085 1 254 23 23 LYS CD C 29.527 0.086 1 255 23 23 LYS CG C 25.770 0.123 1 256 23 23 LYS N N 124.182 0.028 1 257 24 24 LEU H H 9.210 0.012 1 258 24 24 LEU HA H 5.076 0.022 1 259 24 24 LEU HB2 H 1.506 0.016 2 260 24 24 LEU HB3 H 1.506 0.014 2 261 24 24 LEU HD1 H 0.896 0.018 2 262 24 24 LEU HD2 H 0.947 0.006 2 263 24 24 LEU HG H 0.683 0.022 1 264 24 24 LEU C C 175.933 0.100 1 265 24 24 LEU CA C 52.846 0.100 1 266 24 24 LEU CB C 47.102 0.100 1 267 24 24 LEU CD1 C 24.060 0.188 2 268 24 24 LEU CD2 C 24.200 0.100 2 269 24 24 LEU CG C 26.524 0.100 1 270 24 24 LEU N N 124.384 0.121 1 271 25 25 LYS H H 8.724 0.006 1 272 25 25 LYS HA H 4.884 0.028 1 273 25 25 LYS HB2 H 1.678 0.018 2 274 25 25 LYS HB3 H 1.659 0.014 2 275 25 25 LYS HD2 H 1.639 0.005 2 276 25 25 LYS HD3 H 1.604 0.010 2 277 25 25 LYS HE2 H 2.850 0.012 2 278 25 25 LYS HE3 H 2.865 0.027 2 279 25 25 LYS HG2 H 1.201 0.018 2 280 25 25 LYS HG3 H 1.221 0.013 2 281 25 25 LYS C C 174.156 0.100 1 282 25 25 LYS CA C 55.322 0.100 1 283 25 25 LYS CB C 34.893 0.100 1 284 25 25 LYS CD C 29.476 0.100 1 285 25 25 LYS CE C 41.719 0.113 1 286 25 25 LYS CG C 25.444 0.079 1 287 25 25 LYS N N 120.892 0.051 1 288 26 26 VAL H H 9.183 0.004 1 289 26 26 VAL HA H 5.158 0.002 1 290 26 26 VAL HB H 2.330 0.013 1 291 26 26 VAL HG1 H 0.985 0.019 2 292 26 26 VAL HG2 H 0.402 0.015 2 293 26 26 VAL C C 175.962 0.100 1 294 26 26 VAL CA C 61.203 0.100 1 295 26 26 VAL CB C 32.675 0.019 1 296 26 26 VAL CG1 C 22.862 0.276 2 297 26 26 VAL CG2 C 23.221 0.109 2 298 26 26 VAL N N 124.212 0.065 1 299 27 27 ILE H H 9.079 0.012 1 300 27 27 ILE HA H 5.084 0.015 1 301 27 27 ILE HB H 1.818 0.007 1 302 27 27 ILE HD1 H 0.933 0.002 1 303 27 27 ILE HG12 H 1.129 0.017 1 304 27 27 ILE HG13 H 1.129 0.017 1 305 27 27 ILE HG2 H 1.025 0.014 1 306 27 27 ILE C C 175.890 0.100 1 307 27 27 ILE CA C 60.359 0.100 1 308 27 27 ILE CB C 40.274 0.130 1 309 27 27 ILE CD1 C 13.710 0.081 1 310 27 27 ILE CG1 C 27.508 0.139 1 311 27 27 ILE CG2 C 17.242 0.065 1 312 27 27 ILE N N 127.798 0.110 1 313 28 28 GLY H H 8.598 0.014 1 314 28 28 GLY HA2 H 3.762 0.004 2 315 28 28 GLY HA3 H 3.764 0.016 2 316 28 28 GLY C C 175.420 0.100 1 317 28 28 GLY CA C 44.160 0.104 1 318 28 28 GLY N N 113.202 0.117 1 319 29 29 GLN H H 8.851 0.011 1 320 29 29 GLN HA H 4.182 0.017 1 321 29 29 GLN HB2 H 2.150 0.014 2 322 29 29 GLN HB3 H 2.147 0.002 2 323 29 29 GLN HE21 H 7.744 0.015 1 324 29 29 GLN HE22 H 7.080 0.014 1 325 29 29 GLN HG2 H 2.463 0.008 2 326 29 29 GLN HG3 H 2.461 0.006 2 327 29 29 GLN C C 176.039 0.100 1 328 29 29 GLN CA C 57.961 0.071 1 329 29 29 GLN CB C 28.818 0.100 1 330 29 29 GLN CG C 34.505 0.100 1 331 29 29 GLN N N 120.656 0.052 1 332 29 29 GLN NE2 N 114.163 0.079 1 333 30 30 ASP H H 8.426 0.010 1 334 30 30 ASP HA H 4.625 0.012 1 335 30 30 ASP HB2 H 3.038 0.011 2 336 30 30 ASP HB3 H 2.716 0.013 2 337 30 30 ASP C C 176.317 0.100 1 338 30 30 ASP CA C 53.606 0.082 1 339 30 30 ASP CB C 40.012 0.131 1 340 30 30 ASP N N 118.476 0.051 1 341 31 31 SER H H 8.043 0.015 1 342 31 31 SER HA H 4.167 0.024 1 343 31 31 SER HB2 H 4.051 0.010 1 344 31 31 SER HB3 H 4.051 0.010 1 345 31 31 SER C C 173.536 0.100 1 346 31 31 SER CA C 60.586 0.100 1 347 31 31 SER CB C 62.570 0.157 1 348 31 31 SER N N 111.074 0.074 1 349 32 32 SER H H 8.194 0.010 1 350 32 32 SER HA H 4.369 0.009 1 351 32 32 SER HB2 H 3.974 0.023 2 352 32 32 SER HB3 H 3.948 0.014 2 353 32 32 SER C C 173.696 0.100 1 354 32 32 SER CA C 58.927 0.100 1 355 32 32 SER CB C 64.010 0.017 1 356 32 32 SER N N 117.712 0.077 1 357 33 33 GLU H H 8.730 0.010 1 358 33 33 GLU HA H 5.331 0.012 1 359 33 33 GLU HB2 H 2.139 0.005 2 360 33 33 GLU HB3 H 2.126 0.012 2 361 33 33 GLU HG2 H 2.338 0.011 2 362 33 33 GLU HG3 H 2.338 0.013 2 363 33 33 GLU C C 175.238 0.100 1 364 33 33 GLU CA C 55.324 0.100 1 365 33 33 GLU CB C 32.404 0.100 1 366 33 33 GLU CG C 36.389 0.143 1 367 33 33 GLU N N 121.750 0.029 1 368 34 34 ILE H H 8.724 0.014 1 369 34 34 ILE HA H 4.434 0.005 1 370 34 34 ILE HB H 1.930 0.019 1 371 34 34 ILE HD1 H 0.790 0.014 1 372 34 34 ILE HG12 H 1.251 0.017 2 373 34 34 ILE HG13 H 1.234 0.030 2 374 34 34 ILE HG2 H 0.717 0.012 1 375 34 34 ILE C C 174.250 0.100 1 376 34 34 ILE CA C 60.318 0.100 1 377 34 34 ILE CB C 40.984 0.100 1 378 34 34 ILE CD1 C 12.734 0.076 1 379 34 34 ILE CG1 C 27.803 0.193 1 380 34 34 ILE CG2 C 18.611 0.079 1 381 34 34 ILE N N 124.113 0.077 1 382 35 35 HIS H H 8.795 0.016 1 383 35 35 HIS HA H 5.736 0.002 1 384 35 35 HIS HB2 H 3.209 0.027 2 385 35 35 HIS HB3 H 2.889 0.100 2 386 35 35 HIS HD2 H 7.101 0.016 1 387 35 35 HIS C C 173.751 0.100 1 388 35 35 HIS CA C 54.554 0.100 1 389 35 35 HIS CB C 32.763 0.100 1 390 35 35 HIS CD2 C 119.824 0.100 1 391 35 35 HIS N N 126.170 0.100 1 392 36 36 PHE H H 9.258 0.016 1 393 36 36 PHE HA H 5.527 0.003 1 394 36 36 PHE HB2 H 2.896 0.026 2 395 36 36 PHE HB3 H 2.605 0.018 2 396 36 36 PHE HD1 H 7.265 0.022 3 397 36 36 PHE HD2 H 7.265 0.022 3 398 36 36 PHE C C 174.934 0.100 1 399 36 36 PHE CA C 56.100 0.100 1 400 36 36 PHE CB C 44.630 0.011 1 401 36 36 PHE CD1 C 132.123 0.100 3 402 36 36 PHE CD2 C 132.123 0.100 3 403 36 36 PHE N N 119.358 0.109 1 404 37 37 LYS H H 9.044 0.100 1 405 37 37 LYS HA H 4.372 0.045 1 406 37 37 LYS HB2 H 1.721 0.020 2 407 37 37 LYS HB3 H 1.736 0.027 2 408 37 37 LYS HD2 H 1.495 0.100 2 409 37 37 LYS HD3 H 1.507 0.014 2 410 37 37 LYS HE2 H 2.716 0.017 2 411 37 37 LYS HE3 H 2.721 0.009 2 412 37 37 LYS HG2 H 1.373 0.026 2 413 37 37 LYS HG3 H 1.385 0.024 2 414 37 37 LYS C C 174.935 0.100 1 415 37 37 LYS CA C 55.705 0.100 1 416 37 37 LYS CB C 33.083 0.319 1 417 37 37 LYS CD C 30.136 0.100 1 418 37 37 LYS CE C 42.141 0.035 1 419 37 37 LYS CG C 26.562 0.100 1 420 37 37 LYS N N 122.493 0.100 1 421 38 38 VAL H H 9.217 0.005 1 422 38 38 VAL HA H 5.078 0.031 1 423 38 38 VAL HB H 2.112 0.024 1 424 38 38 VAL HG1 H 0.946 0.022 2 425 38 38 VAL HG2 H 0.945 0.023 2 426 38 38 VAL CA C 59.075 0.100 1 427 38 38 VAL CB C 35.719 0.252 1 428 38 38 VAL CG1 C 21.342 0.195 2 429 38 38 VAL CG2 C 21.334 0.159 2 430 38 38 VAL N N 120.508 0.106 1 431 39 39 LYS H H 8.639 0.035 1 432 39 39 LYS HA H 3.929 0.018 1 433 39 39 LYS HB2 H 1.771 0.037 2 434 39 39 LYS HB3 H 1.746 0.010 2 435 39 39 LYS HE2 H 3.201 0.048 2 436 39 39 LYS HE3 H 3.230 0.050 2 437 39 39 LYS HG2 H 1.656 0.019 2 438 39 39 LYS HG3 H 1.661 0.022 2 439 39 39 LYS C C 179.170 0.100 1 440 39 39 LYS CA C 57.211 0.086 1 441 39 39 LYS CB C 30.821 0.100 1 442 39 39 LYS CE C 43.683 0.100 1 443 39 39 LYS CG C 27.243 0.117 1 444 39 39 LYS N N 124.142 0.100 1 445 40 40 MET H H 8.544 0.011 1 446 40 40 MET HA H 4.218 0.015 1 447 40 40 MET HB2 H 2.216 0.013 2 448 40 40 MET HB3 H 2.221 0.015 2 449 40 40 MET HE H 1.980 0.010 1 450 40 40 MET HG2 H 2.489 0.009 2 451 40 40 MET HG3 H 2.505 0.017 2 452 40 40 MET C C 176.502 0.100 1 453 40 40 MET CA C 57.298 0.103 1 454 40 40 MET CB C 31.023 0.100 1 455 40 40 MET CE C 15.699 0.027 1 456 40 40 MET CG C 32.506 0.198 1 457 40 40 MET N N 118.204 0.107 1 458 41 41 THR H H 7.014 0.012 1 459 41 41 THR HA H 4.356 0.011 1 460 41 41 THR HB H 4.644 0.022 1 461 41 41 THR HG2 H 1.181 0.008 1 462 41 41 THR C C 174.635 0.100 1 463 41 41 THR CA C 60.138 0.100 1 464 41 41 THR CB C 69.145 0.100 1 465 41 41 THR CG2 C 21.822 0.087 1 466 41 41 THR N N 100.406 0.058 1 467 42 42 THR H H 7.445 0.007 1 468 42 42 THR HA H 4.086 0.023 1 469 42 42 THR HB H 3.940 0.005 1 470 42 42 THR HG2 H 1.249 0.020 1 471 42 42 THR C C 173.284 0.100 1 472 42 42 THR CA C 63.841 0.035 1 473 42 42 THR CB C 70.196 0.100 1 474 42 42 THR CG2 C 21.833 0.187 1 475 42 42 THR N N 122.236 0.077 1 476 43 43 HIS H H 8.781 0.013 1 477 43 43 HIS HA H 4.572 0.011 1 478 43 43 HIS HB2 H 3.241 0.013 2 479 43 43 HIS HB3 H 3.115 0.026 2 480 43 43 HIS HD2 H 7.193 0.100 1 481 43 43 HIS C C 177.809 0.100 1 482 43 43 HIS CA C 56.261 0.255 1 483 43 43 HIS CB C 29.212 0.011 1 484 43 43 HIS CD2 C 120.064 0.100 1 485 43 43 HIS N N 124.808 0.134 1 486 44 44 LEU H H 9.420 0.009 1 487 44 44 LEU HA H 3.893 0.015 1 488 44 44 LEU HB2 H 1.741 0.028 2 489 44 44 LEU HB3 H 1.748 0.028 2 490 44 44 LEU HD1 H 0.669 0.019 2 491 44 44 LEU HD2 H 0.660 0.015 2 492 44 44 LEU HG H 0.636 0.019 1 493 44 44 LEU C C 177.610 0.100 1 494 44 44 LEU CA C 57.995 0.213 1 495 44 44 LEU CB C 40.693 0.161 1 496 44 44 LEU CD1 C 23.869 0.100 2 497 44 44 LEU CD2 C 23.780 0.167 2 498 44 44 LEU CG C 26.315 0.133 1 499 44 44 LEU N N 123.886 0.051 1 500 45 45 LYS H H 8.803 0.009 1 501 45 45 LYS HA H 3.693 0.013 1 502 45 45 LYS HB2 H 2.084 0.016 2 503 45 45 LYS HB3 H 2.075 0.019 2 504 45 45 LYS HD2 H 1.639 0.012 2 505 45 45 LYS HD3 H 1.644 0.010 2 506 45 45 LYS HE2 H 2.960 0.014 2 507 45 45 LYS HE3 H 2.964 0.012 2 508 45 45 LYS HG2 H 1.252 0.019 2 509 45 45 LYS HG3 H 1.274 0.021 2 510 45 45 LYS C C 176.899 0.100 1 511 45 45 LYS CA C 61.008 0.087 1 512 45 45 LYS CB C 32.910 0.100 1 513 45 45 LYS CD C 29.639 0.075 1 514 45 45 LYS CE C 42.110 0.114 1 515 45 45 LYS CG C 24.629 0.043 1 516 45 45 LYS N N 122.348 0.086 1 517 46 46 LYS H H 7.967 0.021 1 518 46 46 LYS HA H 4.181 0.028 1 519 46 46 LYS HB2 H 1.822 0.020 2 520 46 46 LYS HB3 H 1.827 0.015 2 521 46 46 LYS HD2 H 1.677 0.034 2 522 46 46 LYS HD3 H 1.679 0.005 2 523 46 46 LYS HE2 H 2.945 0.004 2 524 46 46 LYS HE3 H 2.953 0.009 2 525 46 46 LYS HG2 H 1.381 0.028 2 526 46 46 LYS HG3 H 1.391 0.025 2 527 46 46 LYS C C 179.333 0.100 1 528 46 46 LYS CA C 58.542 0.034 1 529 46 46 LYS CB C 28.491 0.208 1 530 46 46 LYS CD C 29.036 0.100 1 531 46 46 LYS CE C 42.027 0.031 1 532 46 46 LYS CG C 24.466 0.002 1 533 46 46 LYS N N 113.889 0.052 1 534 47 47 LEU H H 6.783 0.013 1 535 47 47 LEU HA H 3.625 0.028 1 536 47 47 LEU HB2 H 1.481 0.011 2 537 47 47 LEU HB3 H 1.498 0.021 2 538 47 47 LEU HD1 H 0.245 0.014 2 539 47 47 LEU HD2 H 0.196 0.017 2 540 47 47 LEU C C 176.910 0.100 1 541 47 47 LEU CA C 58.738 0.126 1 542 47 47 LEU CB C 42.282 0.081 1 543 47 47 LEU CD1 C 27.620 0.049 2 544 47 47 LEU CD2 C 24.121 0.071 2 545 47 47 LEU N N 120.804 0.086 1 546 48 48 LYS H H 7.634 0.007 1 547 48 48 LYS HA H 3.144 0.020 1 548 48 48 LYS HB2 H 1.727 0.029 2 549 48 48 LYS HB3 H 1.719 0.031 2 550 48 48 LYS HD2 H 1.486 0.010 2 551 48 48 LYS HD3 H 1.492 0.017 2 552 48 48 LYS HE2 H 2.537 0.025 2 553 48 48 LYS HE3 H 2.544 0.019 2 554 48 48 LYS HG2 H 1.306 0.031 2 555 48 48 LYS HG3 H 1.307 0.026 2 556 48 48 LYS C C 178.539 0.100 1 557 48 48 LYS CA C 59.662 0.131 1 558 48 48 LYS CB C 33.040 0.090 1 559 48 48 LYS CD C 29.842 0.099 1 560 48 48 LYS CE C 42.261 0.100 1 561 48 48 LYS CG C 23.253 0.089 1 562 48 48 LYS N N 118.737 0.079 1 563 49 49 GLU H H 8.627 0.007 1 564 49 49 GLU HA H 4.090 0.019 1 565 49 49 GLU HB2 H 2.085 0.009 2 566 49 49 GLU HB3 H 2.113 0.019 2 567 49 49 GLU HG2 H 2.520 0.025 2 568 49 49 GLU HG3 H 2.314 0.012 2 569 49 49 GLU C C 179.237 0.100 1 570 49 49 GLU CA C 59.733 0.073 1 571 49 49 GLU CB C 30.450 0.103 1 572 49 49 GLU CG C 36.851 0.214 1 573 49 49 GLU N N 117.728 0.075 1 574 50 50 SER H H 7.631 0.010 1 575 50 50 SER HA H 4.354 0.027 1 576 50 50 SER HB2 H 4.102 0.014 2 577 50 50 SER HB3 H 4.116 0.019 2 578 50 50 SER C C 177.562 0.100 1 579 50 50 SER CA C 62.109 0.204 1 580 50 50 SER CB C 63.643 0.200 1 581 50 50 SER N N 114.267 0.152 1 582 51 51 TYR H H 8.934 0.005 1 583 51 51 TYR HA H 4.109 0.020 1 584 51 51 TYR HB2 H 3.447 0.036 2 585 51 51 TYR HB3 H 3.426 0.036 2 586 51 51 TYR HD1 H 7.070 0.018 3 587 51 51 TYR HD2 H 7.070 0.018 3 588 51 51 TYR HE1 H 6.681 0.028 3 589 51 51 TYR HE2 H 6.681 0.028 3 590 51 51 TYR C C 177.430 0.100 1 591 51 51 TYR CA C 63.573 0.108 1 592 51 51 TYR CB C 38.898 0.100 1 593 51 51 TYR CD1 C 132.361 0.197 3 594 51 51 TYR CD2 C 132.361 0.197 3 595 51 51 TYR CE1 C 118.460 0.208 3 596 51 51 TYR CE2 C 118.460 0.208 3 597 51 51 TYR N N 121.005 0.024 1 598 52 52 CYS H H 8.762 0.007 1 599 52 52 CYS HA H 3.984 0.019 1 600 52 52 CYS HB2 H 3.507 0.012 2 601 52 52 CYS HB3 H 3.111 0.023 2 602 52 52 CYS C C 177.087 0.100 1 603 52 52 CYS CA C 65.258 0.230 1 604 52 52 CYS CB C 26.107 0.104 1 605 52 52 CYS N N 116.949 0.104 1 606 53 53 GLN H H 8.354 0.014 1 607 53 53 GLN HA H 4.174 0.015 1 608 53 53 GLN HB2 H 2.289 0.020 2 609 53 53 GLN HB3 H 2.308 0.008 2 610 53 53 GLN HE21 H 7.557 0.005 1 611 53 53 GLN HE22 H 6.924 0.006 1 612 53 53 GLN HG2 H 2.611 0.003 2 613 53 53 GLN HG3 H 2.464 0.014 2 614 53 53 GLN C C 179.144 0.100 1 615 53 53 GLN CA C 58.726 0.204 1 616 53 53 GLN CB C 28.325 0.214 1 617 53 53 GLN CG C 34.064 0.049 1 618 53 53 GLN N N 119.508 0.107 1 619 53 53 GLN NE2 N 111.545 0.131 1 620 54 54 ARG H H 8.122 0.010 1 621 54 54 ARG HA H 4.125 0.012 1 622 54 54 ARG HB2 H 1.945 0.018 2 623 54 54 ARG HB3 H 1.940 0.016 2 624 54 54 ARG HD2 H 3.126 0.028 2 625 54 54 ARG HD3 H 3.114 0.021 2 626 54 54 ARG HG2 H 1.682 0.024 2 627 54 54 ARG HG3 H 1.683 0.022 2 628 54 54 ARG C C 178.288 0.100 1 629 54 54 ARG CA C 58.347 0.168 1 630 54 54 ARG CB C 28.952 0.073 1 631 54 54 ARG CD C 42.308 0.153 1 632 54 54 ARG CG C 27.734 0.136 1 633 54 54 ARG N N 120.380 0.041 1 634 55 55 GLN H H 7.904 0.008 1 635 55 55 GLN HA H 4.328 0.022 1 636 55 55 GLN HB2 H 1.711 0.017 2 637 55 55 GLN HB3 H 1.718 0.007 2 638 55 55 GLN HE21 H 7.648 0.016 1 639 55 55 GLN HE22 H 6.927 0.025 1 640 55 55 GLN HG2 H 2.197 0.026 2 641 55 55 GLN HG3 H 2.207 0.027 2 642 55 55 GLN C C 176.349 0.100 1 643 55 55 GLN CA C 55.506 0.100 1 644 55 55 GLN CB C 29.113 0.076 1 645 55 55 GLN CG C 32.509 0.100 1 646 55 55 GLN N N 114.522 0.047 1 647 55 55 GLN NE2 N 112.349 0.236 1 648 56 56 GLY H H 7.998 0.010 1 649 56 56 GLY HA2 H 3.989 0.001 1 650 56 56 GLY HA3 H 3.989 0.001 1 651 56 56 GLY C C 174.909 0.100 1 652 56 56 GLY CA C 46.451 0.100 1 653 56 56 GLY N N 109.734 0.029 1 654 57 57 VAL H H 7.780 0.003 1 655 57 57 VAL HA H 5.036 0.012 1 656 57 57 VAL HB H 2.258 0.014 1 657 57 57 VAL HG1 H 0.930 0.015 2 658 57 57 VAL HG2 H 0.835 0.015 2 659 57 57 VAL C C 173.491 0.100 1 660 57 57 VAL CA C 57.710 0.100 1 661 57 57 VAL CB C 32.813 0.046 1 662 57 57 VAL CG1 C 21.253 0.154 2 663 57 57 VAL CG2 C 18.684 0.108 2 664 57 57 VAL N N 111.964 0.080 1 665 58 58 PRO HA H 4.589 0.013 1 666 58 58 PRO HB2 H 2.481 0.015 2 667 58 58 PRO HB3 H 2.470 0.012 2 668 58 58 PRO HD2 H 3.666 0.009 2 669 58 58 PRO HD3 H 3.666 0.009 2 670 58 58 PRO HG2 H 2.168 0.001 2 671 58 58 PRO HG3 H 2.186 0.017 2 672 58 58 PRO C C 179.204 0.100 1 673 58 58 PRO CA C 62.368 0.100 1 674 58 58 PRO CB C 32.580 0.051 1 675 58 58 PRO CD C 51.052 0.039 1 676 58 58 PRO CG C 28.056 0.048 1 677 59 59 MET H H 9.100 0.006 1 678 59 59 MET HA H 4.882 0.022 1 679 59 59 MET HB2 H 2.182 0.018 2 680 59 59 MET HB3 H 2.190 0.022 2 681 59 59 MET HE H 2.161 0.010 1 682 59 59 MET HG2 H 2.780 0.016 2 683 59 59 MET HG3 H 2.784 0.009 2 684 59 59 MET C C 177.363 0.100 1 685 59 59 MET CA C 58.312 0.100 1 686 59 59 MET CB C 32.831 0.131 1 687 59 59 MET CE C 17.679 0.173 1 688 59 59 MET CG C 32.580 0.094 1 689 59 59 MET N N 124.605 0.055 1 690 60 60 ASN H H 8.495 0.006 1 691 60 60 ASN HA H 4.792 0.015 1 692 60 60 ASN HB2 H 3.130 0.009 2 693 60 60 ASN HB3 H 2.940 0.018 2 694 60 60 ASN HD21 H 7.678 0.010 1 695 60 60 ASN HD22 H 6.911 0.010 1 696 60 60 ASN C C 175.652 0.100 1 697 60 60 ASN CA C 53.898 0.100 1 698 60 60 ASN CB C 37.281 0.021 1 699 60 60 ASN N N 113.216 0.041 1 700 60 60 ASN ND2 N 111.503 0.087 1 701 61 61 SER H H 8.014 0.009 1 702 61 61 SER HA H 4.565 0.007 1 703 61 61 SER HB2 H 4.223 0.022 2 704 61 61 SER HB3 H 3.893 0.008 2 705 61 61 SER C C 173.481 0.100 1 706 61 61 SER CA C 59.909 0.026 1 707 61 61 SER CB C 65.053 0.100 1 708 61 61 SER N N 113.103 0.031 1 709 62 62 LEU H H 7.322 0.009 1 710 62 62 LEU HA H 5.194 0.017 1 711 62 62 LEU HB2 H 1.579 0.026 2 712 62 62 LEU HB3 H 0.825 0.014 2 713 62 62 LEU HD1 H 0.786 0.012 2 714 62 62 LEU HD2 H 0.788 0.014 2 715 62 62 LEU HG H 0.993 0.017 1 716 62 62 LEU C C 175.500 0.100 1 717 62 62 LEU CA C 53.611 0.100 1 718 62 62 LEU CB C 46.530 0.100 1 719 62 62 LEU CD1 C 22.973 0.117 2 720 62 62 LEU CD2 C 22.952 0.055 2 721 62 62 LEU CG C 26.965 0.241 1 722 62 62 LEU N N 120.957 0.036 1 723 63 63 ARG H H 9.113 0.010 1 724 63 63 ARG HA H 4.729 0.027 1 725 63 63 ARG HB2 H 1.730 0.010 2 726 63 63 ARG HB3 H 1.720 0.018 2 727 63 63 ARG HD2 H 3.037 0.010 2 728 63 63 ARG HD3 H 3.038 0.008 2 729 63 63 ARG HG2 H 1.513 0.026 2 730 63 63 ARG HG3 H 1.501 0.017 2 731 63 63 ARG C C 172.776 0.100 1 732 63 63 ARG CA C 54.571 0.100 1 733 63 63 ARG CB C 33.513 0.154 1 734 63 63 ARG CD C 43.729 0.263 1 735 63 63 ARG CG C 27.005 0.143 1 736 63 63 ARG N N 120.198 0.083 1 737 64 64 PHE H H 9.001 0.002 1 738 64 64 PHE HA H 4.992 0.024 1 739 64 64 PHE HB2 H 2.988 0.020 2 740 64 64 PHE HB3 H 2.506 0.010 2 741 64 64 PHE HD1 H 7.070 0.015 3 742 64 64 PHE HD2 H 7.070 0.015 3 743 64 64 PHE C C 174.079 0.100 1 744 64 64 PHE CA C 56.272 0.100 1 745 64 64 PHE CB C 40.804 0.268 1 746 64 64 PHE CD1 C 132.122 0.138 3 747 64 64 PHE CD2 C 132.122 0.138 3 748 64 64 PHE N N 122.592 0.073 1 749 65 65 LEU H H 9.793 0.009 1 750 65 65 LEU HA H 5.372 0.009 1 751 65 65 LEU HB2 H 1.928 0.025 2 752 65 65 LEU HB3 H 1.355 0.026 2 753 65 65 LEU HD1 H 0.775 0.007 2 754 65 65 LEU HD2 H 0.680 0.010 2 755 65 65 LEU HG H 1.533 0.014 1 756 65 65 LEU C C 175.898 0.100 1 757 65 65 LEU CA C 53.767 0.100 1 758 65 65 LEU CB C 46.545 0.100 1 759 65 65 LEU CD1 C 25.471 0.075 2 760 65 65 LEU CD2 C 24.055 0.055 2 761 65 65 LEU CG C 28.323 0.106 1 762 65 65 LEU N N 124.291 0.111 1 763 66 66 PHE H H 9.075 0.007 1 764 66 66 PHE HA H 5.279 0.009 1 765 66 66 PHE HB2 H 3.014 0.025 2 766 66 66 PHE HB3 H 2.795 0.016 2 767 66 66 PHE C C 174.914 0.100 1 768 66 66 PHE CA C 56.355 0.100 1 769 66 66 PHE CB C 42.039 0.184 1 770 66 66 PHE N N 119.574 0.036 1 771 67 67 GLU H H 9.472 0.011 1 772 67 67 GLU HA H 3.620 0.006 1 773 67 67 GLU HB2 H 1.877 0.005 2 774 67 67 GLU HB3 H 1.396 0.017 2 775 67 67 GLU C C 176.793 0.100 1 776 67 67 GLU CA C 56.865 0.038 1 777 67 67 GLU CB C 27.041 0.002 1 778 67 67 GLU N N 129.344 0.056 1 779 68 68 GLY H H 8.912 0.009 1 780 68 68 GLY HA2 H 4.185 0.100 2 781 68 68 GLY HA3 H 4.197 0.019 2 782 68 68 GLY C C 173.578 0.100 1 783 68 68 GLY CA C 45.590 0.100 1 784 68 68 GLY N N 103.207 0.072 1 785 69 69 GLN H H 8.078 0.005 1 786 69 69 GLN HA H 4.668 0.012 1 787 69 69 GLN HB2 H 2.253 0.023 2 788 69 69 GLN HB3 H 2.250 0.024 2 789 69 69 GLN HE21 H 7.642 0.001 1 790 69 69 GLN HE22 H 7.088 0.007 1 791 69 69 GLN HG2 H 2.416 0.011 2 792 69 69 GLN HG3 H 2.416 0.009 2 793 69 69 GLN C C 175.139 0.100 1 794 69 69 GLN CA C 53.904 0.100 1 795 69 69 GLN CB C 31.057 0.060 1 796 69 69 GLN CG C 33.730 0.107 1 797 69 69 GLN N N 120.823 0.072 1 798 69 69 GLN NE2 N 112.295 0.125 1 799 70 70 ARG H H 8.894 0.011 1 800 70 70 ARG HA H 4.475 0.006 1 801 70 70 ARG HB2 H 1.850 0.011 2 802 70 70 ARG HB3 H 1.849 0.010 2 803 70 70 ARG HD2 H 3.238 0.023 2 804 70 70 ARG HD3 H 3.238 0.027 2 805 70 70 ARG HG2 H 1.521 0.006 2 806 70 70 ARG HG3 H 1.523 0.006 2 807 70 70 ARG C C 177.017 0.100 1 808 70 70 ARG CA C 57.260 0.007 1 809 70 70 ARG CB C 30.697 0.062 1 810 70 70 ARG CD C 43.725 0.044 1 811 70 70 ARG CG C 28.369 0.090 1 812 70 70 ARG N N 125.194 0.036 1 813 71 71 ILE H H 9.087 0.006 1 814 71 71 ILE HA H 4.549 0.007 1 815 71 71 ILE HB H 1.648 0.018 1 816 71 71 ILE HD1 H 0.775 0.012 1 817 71 71 ILE HG12 H 1.962 0.019 2 818 71 71 ILE HG13 H 1.932 0.016 2 819 71 71 ILE HG2 H 0.915 0.016 1 820 71 71 ILE C C 175.976 0.100 1 821 71 71 ILE CA C 61.532 0.042 1 822 71 71 ILE CB C 39.157 0.047 1 823 71 71 ILE CD1 C 15.423 0.136 1 824 71 71 ILE CG1 C 27.751 0.217 1 825 71 71 ILE CG2 C 18.849 0.183 1 826 71 71 ILE N N 126.949 0.124 1 827 72 72 ALA H H 11.082 0.011 1 828 72 72 ALA HA H 4.420 0.005 1 829 72 72 ALA HB H 0.920 0.006 1 830 72 72 ALA C C 177.885 0.100 1 831 72 72 ALA CA C 50.853 0.033 1 832 72 72 ALA CB C 18.676 0.169 1 833 72 72 ALA N N 139.354 0.027 1 834 73 73 ASP H H 8.823 0.004 1 835 73 73 ASP HA H 3.929 0.015 1 836 73 73 ASP HB2 H 2.613 0.025 2 837 73 73 ASP HB3 H 2.623 0.025 2 838 73 73 ASP C C 176.252 0.100 1 839 73 73 ASP CA C 57.210 0.052 1 840 73 73 ASP CB C 40.173 0.100 1 841 73 73 ASP N N 120.543 0.106 1 842 74 74 ASN H H 7.896 0.010 1 843 74 74 ASN HA H 4.470 0.013 1 844 74 74 ASN HB2 H 2.765 0.004 2 845 74 74 ASN HB3 H 2.627 0.013 2 846 74 74 ASN HD21 H 7.623 0.027 1 847 74 74 ASN HD22 H 6.799 0.001 1 848 74 74 ASN C C 176.216 0.100 1 849 74 74 ASN CA C 52.143 0.158 1 850 74 74 ASN CB C 37.663 0.096 1 851 74 74 ASN N N 109.966 0.107 1 852 74 74 ASN ND2 N 112.204 0.058 1 853 75 75 HIS H H 7.223 0.009 1 854 75 75 HIS HA H 4.925 0.025 1 855 75 75 HIS HB2 H 3.417 0.010 2 856 75 75 HIS HB3 H 2.865 0.009 2 857 75 75 HIS HD2 H 7.229 0.004 1 858 75 75 HIS C C 175.424 0.100 1 859 75 75 HIS CA C 56.944 0.100 1 860 75 75 HIS CB C 33.597 0.089 1 861 75 75 HIS CD2 C 119.561 0.100 1 862 75 75 HIS N N 119.956 0.076 1 863 76 76 THR H H 7.244 0.009 1 864 76 76 THR HA H 5.379 0.015 1 865 76 76 THR HB H 4.540 0.026 1 866 76 76 THR HG2 H 1.035 0.017 1 867 76 76 THR C C 173.612 0.100 1 868 76 76 THR CA C 57.589 0.100 1 869 76 76 THR CB C 70.286 0.010 1 870 76 76 THR CG2 C 21.656 0.082 1 871 76 76 THR N N 108.358 0.078 1 872 77 77 PRO HA H 4.291 0.023 1 873 77 77 PRO HB2 H 2.174 0.022 2 874 77 77 PRO HB3 H 2.150 0.023 2 875 77 77 PRO HD2 H 3.943 0.013 2 876 77 77 PRO HD3 H 3.955 0.026 2 877 77 77 PRO HG2 H 2.248 0.023 2 878 77 77 PRO HG3 H 2.265 0.017 2 879 77 77 PRO C C 178.595 0.100 1 880 77 77 PRO CA C 65.842 0.107 1 881 77 77 PRO CB C 32.824 0.135 1 882 77 77 PRO CD C 51.070 0.076 1 883 77 77 PRO CG C 27.994 0.183 1 884 78 78 LYS H H 8.229 0.011 1 885 78 78 LYS HA H 4.023 0.019 1 886 78 78 LYS HB2 H 1.778 0.021 2 887 78 78 LYS HB3 H 1.752 0.009 2 888 78 78 LYS HD2 H 1.642 0.007 2 889 78 78 LYS HD3 H 1.650 0.012 2 890 78 78 LYS HE2 H 2.965 0.015 2 891 78 78 LYS HE3 H 2.958 0.006 2 892 78 78 LYS HG2 H 1.415 0.016 2 893 78 78 LYS HG3 H 1.413 0.013 2 894 78 78 LYS C C 179.369 0.100 1 895 78 78 LYS CA C 59.034 0.059 1 896 78 78 LYS CB C 32.882 0.227 1 897 78 78 LYS CD C 29.472 0.029 1 898 78 78 LYS CE C 42.154 0.019 1 899 78 78 LYS CG C 24.482 0.148 1 900 78 78 LYS N N 115.404 0.052 1 901 79 79 GLU H H 8.068 0.008 1 902 79 79 GLU HA H 4.025 0.016 1 903 79 79 GLU HB2 H 2.160 0.025 2 904 79 79 GLU HB3 H 2.094 0.100 2 905 79 79 GLU HG2 H 2.325 0.032 2 906 79 79 GLU HG3 H 2.348 0.029 2 907 79 79 GLU C C 178.554 0.100 1 908 79 79 GLU CA C 58.968 0.100 1 909 79 79 GLU CB C 29.678 0.072 1 910 79 79 GLU CG C 36.239 0.078 1 911 79 79 GLU N N 121.059 0.065 1 912 80 80 LEU H H 7.550 0.008 1 913 80 80 LEU HA H 4.299 0.009 1 914 80 80 LEU HB2 H 1.483 0.015 2 915 80 80 LEU HB3 H 1.501 0.022 2 916 80 80 LEU HD1 H 0.641 0.023 2 917 80 80 LEU HD2 H 0.345 0.007 2 918 80 80 LEU HG H 1.449 0.018 1 919 80 80 LEU C C 176.588 0.100 1 920 80 80 LEU CA C 54.827 0.100 1 921 80 80 LEU CB C 42.907 0.100 1 922 80 80 LEU CD1 C 26.141 0.098 2 923 80 80 LEU CD2 C 20.834 0.103 2 924 80 80 LEU CG C 27.162 0.174 1 925 80 80 LEU N N 114.910 0.046 1 926 81 81 GLY H H 7.746 0.010 1 927 81 81 GLY HA2 H 4.007 0.008 1 928 81 81 GLY HA3 H 4.007 0.008 1 929 81 81 GLY C C 175.433 0.100 1 930 81 81 GLY CA C 46.572 0.100 1 931 81 81 GLY N N 108.302 0.034 1 932 82 82 MET H H 7.754 0.009 1 933 82 82 MET HA H 4.248 0.100 1 934 82 82 MET HB2 H 1.807 0.006 2 935 82 82 MET HB3 H 1.854 0.036 2 936 82 82 MET HE H 1.978 0.001 1 937 82 82 MET HG2 H 2.007 0.016 1 938 82 82 MET HG3 H 2.007 0.016 1 939 82 82 MET C C 174.406 0.100 1 940 82 82 MET CA C 57.224 0.100 1 941 82 82 MET CB C 34.802 0.100 1 942 82 82 MET CE C 15.759 0.052 1 943 82 82 MET CG C 33.059 0.100 1 944 82 82 MET N N 117.904 0.027 1 945 83 83 GLU H H 9.388 0.006 1 946 83 83 GLU HA H 4.513 0.009 1 947 83 83 GLU HB2 H 2.147 0.023 2 948 83 83 GLU HB3 H 1.948 0.100 2 949 83 83 GLU HG2 H 2.282 0.100 1 950 83 83 GLU HG3 H 2.282 0.100 1 951 83 83 GLU C C 174.120 0.100 1 952 83 83 GLU CA C 54.073 0.100 1 953 83 83 GLU CB C 33.862 0.014 1 954 83 83 GLU CG C 36.031 0.100 1 955 83 83 GLU N N 120.906 0.080 1 956 84 84 GLU H H 8.387 0.005 1 957 84 84 GLU HA H 4.292 0.010 1 958 84 84 GLU HB2 H 2.181 0.011 2 959 84 84 GLU HB3 H 2.028 0.017 2 960 84 84 GLU HG2 H 2.365 0.016 2 961 84 84 GLU HG3 H 2.353 0.028 2 962 84 84 GLU C C 177.543 0.100 1 963 84 84 GLU CA C 58.497 0.125 1 964 84 84 GLU CB C 30.039 0.041 1 965 84 84 GLU CG C 36.343 0.050 1 966 84 84 GLU N N 118.977 0.087 1 967 85 85 GLU H H 9.515 0.010 1 968 85 85 GLU HA H 3.714 0.017 1 969 85 85 GLU HB2 H 2.437 0.016 2 970 85 85 GLU HB3 H 2.440 0.016 2 971 85 85 GLU HG2 H 2.464 0.014 2 972 85 85 GLU HG3 H 2.448 0.005 2 973 85 85 GLU C C 175.066 0.100 1 974 85 85 GLU CA C 58.845 0.100 1 975 85 85 GLU CB C 26.740 0.009 1 976 85 85 GLU CG C 37.441 0.095 1 977 85 85 GLU N N 119.199 0.081 1 978 86 86 ASP H H 8.235 0.004 1 979 86 86 ASP HA H 4.930 0.025 1 980 86 86 ASP HB2 H 3.068 0.020 2 981 86 86 ASP HB3 H 2.808 0.025 2 982 86 86 ASP C C 174.416 0.100 1 983 86 86 ASP CA C 55.905 0.100 1 984 86 86 ASP CB C 41.953 0.254 1 985 86 86 ASP N N 120.443 0.046 1 986 87 87 VAL H H 8.256 0.010 1 987 87 87 VAL HA H 5.033 0.005 1 988 87 87 VAL HB H 2.084 0.014 1 989 87 87 VAL C C 175.970 0.100 1 990 87 87 VAL CA C 61.210 0.100 1 991 87 87 VAL CB C 35.363 0.187 1 992 87 87 VAL N N 116.661 0.086 1 993 88 88 ILE H H 9.264 0.016 1 994 88 88 ILE HA H 4.902 0.018 1 995 88 88 ILE HB H 1.796 0.007 1 996 88 88 ILE HD1 H 0.695 0.017 1 997 88 88 ILE HG12 H 0.928 0.017 2 998 88 88 ILE HG13 H 0.964 0.029 2 999 88 88 ILE HG2 H 0.983 0.010 1 1000 88 88 ILE C C 174.757 0.100 1 1001 88 88 ILE CA C 59.767 0.100 1 1002 88 88 ILE CB C 41.043 0.003 1 1003 88 88 ILE CD1 C 15.117 0.107 1 1004 88 88 ILE CG1 C 27.851 0.069 1 1005 88 88 ILE CG2 C 18.160 0.105 1 1006 88 88 ILE N N 127.450 0.055 1 1007 89 89 GLU H H 8.915 0.009 1 1008 89 89 GLU HA H 4.922 0.012 1 1009 89 89 GLU HB2 H 2.009 0.017 2 1010 89 89 GLU HB3 H 2.011 0.013 2 1011 89 89 GLU HG2 H 2.381 0.026 2 1012 89 89 GLU HG3 H 2.178 0.017 2 1013 89 89 GLU C C 175.200 0.100 1 1014 89 89 GLU CA C 55.163 0.100 1 1015 89 89 GLU CB C 33.602 0.127 1 1016 89 89 GLU CG C 37.024 0.100 1 1017 89 89 GLU N N 125.882 0.079 1 1018 90 90 VAL H H 7.823 0.005 1 1019 90 90 VAL HA H 4.906 0.018 1 1020 90 90 VAL HB H 1.340 0.014 1 1021 90 90 VAL HG1 H 0.271 0.009 2 1022 90 90 VAL HG2 H 0.106 0.011 2 1023 90 90 VAL C C 174.893 0.100 1 1024 90 90 VAL CA C 59.652 0.100 1 1025 90 90 VAL CB C 34.214 0.070 1 1026 90 90 VAL CG1 C 21.998 0.051 2 1027 90 90 VAL CG2 C 22.348 0.069 2 1028 90 90 VAL N N 119.706 0.061 1 1029 91 91 TYR H H 8.620 0.009 1 1030 91 91 TYR HA H 4.729 0.035 1 1031 91 91 TYR HB2 H 3.095 0.015 2 1032 91 91 TYR HB3 H 2.414 0.013 2 1033 91 91 TYR HD1 H 6.884 0.013 3 1034 91 91 TYR HD2 H 6.884 0.013 3 1035 91 91 TYR HE1 H 6.666 0.005 3 1036 91 91 TYR HE2 H 6.666 0.005 3 1037 91 91 TYR C C 174.597 0.100 1 1038 91 91 TYR CA C 56.301 0.100 1 1039 91 91 TYR CB C 42.730 0.169 1 1040 91 91 TYR CD1 C 132.943 0.056 3 1041 91 91 TYR CD2 C 132.943 0.056 3 1042 91 91 TYR CE1 C 118.531 0.164 3 1043 91 91 TYR CE2 C 118.531 0.164 3 1044 91 91 TYR N N 124.221 0.098 1 1045 92 92 GLN H H 8.826 0.011 1 1046 92 92 GLN HA H 4.570 0.020 1 1047 92 92 GLN HB2 H 2.043 0.016 2 1048 92 92 GLN HB3 H 2.170 0.014 2 1049 92 92 GLN HE21 H 7.628 0.100 1 1050 92 92 GLN HE22 H 6.896 0.033 1 1051 92 92 GLN HG2 H 2.427 0.100 2 1052 92 92 GLN HG3 H 2.489 0.014 2 1053 92 92 GLN C C 176.757 0.100 1 1054 92 92 GLN CA C 56.222 0.191 1 1055 92 92 GLN CB C 29.584 0.110 1 1056 92 92 GLN CG C 34.069 0.038 1 1057 92 92 GLN N N 120.735 0.048 1 1058 92 92 GLN NE2 N 112.512 0.100 1 1059 93 93 GLU H H 8.479 0.007 1 1060 93 93 GLU HA H 4.457 0.015 1 1061 93 93 GLU HB2 H 1.963 0.011 2 1062 93 93 GLU HB3 H 1.721 0.013 2 1063 93 93 GLU HG2 H 2.122 0.024 2 1064 93 93 GLU HG3 H 2.105 0.016 2 1065 93 93 GLU C C 176.206 0.100 1 1066 93 93 GLU CA C 56.209 0.041 1 1067 93 93 GLU CB C 30.718 0.186 1 1068 93 93 GLU CG C 35.564 0.117 1 1069 93 93 GLU N N 125.104 0.021 1 1070 94 94 GLN H H 8.864 0.009 1 1071 94 94 GLN HA H 4.512 0.021 1 1072 94 94 GLN HB2 H 2.175 0.004 2 1073 94 94 GLN HB3 H 2.090 0.008 2 1074 94 94 GLN HG2 H 2.403 0.100 2 1075 94 94 GLN HG3 H 2.399 0.009 2 1076 94 94 GLN C C 176.040 0.100 1 1077 94 94 GLN CA C 55.802 0.020 1 1078 94 94 GLN CB C 29.424 0.142 1 1079 94 94 GLN CG C 33.843 0.075 1 1080 94 94 GLN N N 122.939 0.029 1 1081 95 95 THR H H 8.471 0.015 1 1082 95 95 THR HA H 4.404 0.007 1 1083 95 95 THR HB H 4.301 0.010 1 1084 95 95 THR HG2 H 1.245 0.012 1 1085 95 95 THR C C 175.119 0.100 1 1086 95 95 THR CA C 62.086 0.021 1 1087 95 95 THR CB C 69.956 0.100 1 1088 95 95 THR CG2 C 21.630 0.045 1 1089 95 95 THR N N 116.085 0.007 1 1090 96 96 GLY H H 8.594 0.003 1 1091 96 96 GLY HA2 H 4.017 0.017 2 1092 96 96 GLY HA3 H 4.038 0.100 2 1093 96 96 GLY C C 173.668 0.100 1 1094 96 96 GLY CA C 45.498 0.100 1 1095 96 96 GLY N N 111.900 0.019 1 1096 97 97 GLY H H 8.100 0.012 1 1097 97 97 GLY HA2 H 3.805 0.002 1 1098 97 97 GLY HA3 H 3.805 0.002 1 1099 97 97 GLY C C 179.157 0.100 1 1100 97 97 GLY CA C 46.151 0.060 1 1101 97 97 GLY N N 115.423 0.100 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' '3D HCCH-COSY' '3D CCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DAXX20 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 721 1 LYS HA H 4.432 0.003 1 2 721 1 LYS HB2 H 1.925 0.030 2 3 721 1 LYS HB3 H 1.797 0.013 2 4 721 1 LYS HD2 H 1.726 0.009 1 5 721 1 LYS HD3 H 1.726 0.009 1 6 721 1 LYS HE2 H 3.041 0.006 1 7 721 1 LYS HE3 H 3.041 0.006 1 8 721 1 LYS HG2 H 1.510 0.007 2 9 721 1 LYS HG3 H 1.498 0.023 2 10 721 1 LYS CA C 56.341 0.136 1 11 721 1 LYS CB C 33.239 0.101 1 12 721 1 LYS CD C 29.200 0.068 1 13 721 1 LYS CE C 42.255 0.110 1 14 721 1 LYS CG C 24.953 0.100 1 15 722 2 THR H H 8.314 0.003 1 16 722 2 THR HA H 4.356 0.001 1 17 722 2 THR HB H 4.276 0.003 1 18 722 2 THR HG2 H 1.256 0.010 1 19 722 2 THR C C 174.491 0.100 1 20 722 2 THR CA C 61.960 0.018 1 21 722 2 THR CB C 69.972 0.100 1 22 722 2 THR CG2 C 21.740 0.053 1 23 722 2 THR N N 115.821 0.069 1 24 723 3 SER H H 8.483 0.009 1 25 723 3 SER HA H 4.223 0.100 1 26 723 3 SER HB2 H 3.924 0.004 2 27 723 3 SER HB3 H 3.926 0.002 2 28 723 3 SER CA C 57.378 0.100 1 29 723 3 SER CB C 63.331 0.100 1 30 723 3 SER N N 118.617 0.100 1 31 724 4 VAL H H 8.253 0.003 1 32 724 4 VAL HA H 4.201 0.002 1 33 724 4 VAL HB H 2.143 0.010 1 34 724 4 VAL HG1 H 0.986 0.005 2 35 724 4 VAL HG2 H 0.993 0.002 2 36 724 4 VAL C C 175.970 0.100 1 37 724 4 VAL CA C 62.125 0.229 1 38 724 4 VAL CB C 32.784 0.067 1 39 724 4 VAL CG1 C 20.884 0.135 2 40 724 4 VAL CG2 C 20.627 0.100 2 41 724 4 VAL N N 121.809 0.059 1 42 725 5 ALA H H 8.488 0.004 1 43 725 5 ALA HA H 4.415 0.015 1 44 725 5 ALA HB H 1.455 0.009 1 45 725 5 ALA C C 177.904 0.100 1 46 725 5 ALA CA C 52.709 0.100 1 47 725 5 ALA CB C 19.341 0.100 1 48 725 5 ALA N N 127.907 0.024 1 49 726 6 THR H H 8.213 0.005 1 50 726 6 THR HA H 3.844 0.100 1 51 726 6 THR HB H 4.288 0.100 1 52 726 6 THR HG2 H 1.270 0.008 1 53 726 6 THR C C 174.389 0.100 1 54 726 6 THR CA C 61.351 0.100 1 55 726 6 THR CB C 69.580 0.100 1 56 726 6 THR CG2 C 21.848 0.100 1 57 726 6 THR N N 113.883 0.025 1 58 727 7 GLN H H 8.488 0.003 1 59 727 7 GLN HA H 4.442 0.018 1 60 727 7 GLN HB2 H 2.053 0.009 2 61 727 7 GLN HB3 H 2.060 0.014 2 62 727 7 GLN HE21 H 7.669 0.002 1 63 727 7 GLN HE22 H 6.941 0.002 1 64 727 7 GLN HG2 H 2.407 0.017 2 65 727 7 GLN HG3 H 2.408 0.017 2 66 727 7 GLN C C 175.548 0.100 1 67 727 7 GLN CA C 55.913 0.142 1 68 727 7 GLN CB C 29.572 0.038 1 69 727 7 GLN CG C 33.633 0.051 1 70 727 7 GLN N N 122.890 0.090 1 71 727 7 GLN NE2 N 112.860 0.016 1 72 728 8 CYS H H 8.489 0.006 1 73 728 8 CYS HA H 4.555 0.002 1 74 728 8 CYS HB2 H 2.904 0.009 2 75 728 8 CYS HB3 H 2.910 0.012 2 76 728 8 CYS C C 173.900 0.100 1 77 728 8 CYS CA C 58.078 0.145 1 78 728 8 CYS CB C 28.591 0.025 1 79 728 8 CYS N N 121.124 0.134 1 80 729 9 ASP H H 8.644 0.003 1 81 729 9 ASP HA H 4.917 0.010 1 82 729 9 ASP HB2 H 2.793 0.009 2 83 729 9 ASP HB3 H 2.567 0.014 2 84 729 9 ASP CA C 52.697 0.100 1 85 729 9 ASP CB C 40.781 0.132 1 86 729 9 ASP N N 124.829 0.027 1 87 730 10 PRO HA H 4.429 0.010 1 88 730 10 PRO HB2 H 2.281 0.021 2 89 730 10 PRO HB3 H 2.288 0.011 2 90 730 10 PRO HD2 H 3.788 0.013 2 91 730 10 PRO HD3 H 3.900 0.006 2 92 730 10 PRO HG2 H 2.021 0.010 2 93 730 10 PRO HG3 H 2.010 0.014 2 94 730 10 PRO C C 176.987 0.100 1 95 730 10 PRO CA C 63.497 0.050 1 96 730 10 PRO CB C 32.107 0.100 1 97 730 10 PRO CD C 50.743 0.143 1 98 730 10 PRO CG C 27.372 0.027 1 99 731 11 GLU H H 8.554 0.014 1 100 731 11 GLU HA H 4.220 0.007 1 101 731 11 GLU HB2 H 1.931 0.024 2 102 731 11 GLU HB3 H 1.933 0.027 2 103 731 11 GLU HG2 H 2.213 0.016 2 104 731 11 GLU HG3 H 2.232 0.023 2 105 731 11 GLU C C 176.156 0.100 1 106 731 11 GLU CA C 56.601 0.046 1 107 731 11 GLU CB C 30.253 0.097 1 108 731 11 GLU CG C 36.312 0.209 1 109 731 11 GLU N N 120.402 0.005 1 110 732 12 GLU H H 8.310 0.013 1 111 732 12 GLU HA H 4.251 0.100 1 112 732 12 GLU HB2 H 2.019 0.009 1 113 732 12 GLU HB3 H 2.019 0.009 1 114 732 12 GLU HG2 H 2.109 0.008 1 115 732 12 GLU HG3 H 2.109 0.008 1 116 732 12 GLU C C 177.326 0.100 1 117 732 12 GLU CA C 56.797 0.100 1 118 732 12 GLU CB C 30.187 0.122 1 119 732 12 GLU CG C 36.019 0.065 1 120 732 12 GLU N N 122.835 0.079 1 121 733 13 ILE HA H 4.242 0.013 1 122 733 13 ILE HB H 1.903 0.034 1 123 733 13 ILE HD1 H 0.803 0.015 1 124 733 13 ILE HG12 H 1.487 0.022 2 125 733 13 ILE HG13 H 1.478 0.029 2 126 733 13 ILE HG2 H 0.917 0.023 1 127 733 13 ILE CA C 61.309 0.073 1 128 733 13 ILE CB C 39.059 0.100 1 129 733 13 ILE CD1 C 13.859 0.058 1 130 733 13 ILE CG1 C 28.308 0.145 1 131 733 13 ILE CG2 C 17.635 0.146 1 132 734 14 ILE H H 8.215 0.012 1 133 734 14 ILE HA H 4.142 0.013 1 134 734 14 ILE HB H 1.719 0.017 1 135 734 14 ILE HD1 H 0.640 0.024 1 136 734 14 ILE HG12 H 1.237 0.013 2 137 734 14 ILE HG13 H 1.279 0.013 2 138 734 14 ILE HG2 H 0.767 0.005 1 139 734 14 ILE CA C 61.036 0.100 1 140 734 14 ILE CB C 39.554 0.100 1 141 734 14 ILE CD1 C 12.981 0.056 1 142 734 14 ILE CG1 C 27.506 0.146 1 143 734 14 ILE CG2 C 17.670 0.161 1 144 734 14 ILE N N 129.561 0.100 1 145 735 15 VAL H H 8.820 0.010 1 146 735 15 VAL HA H 4.886 0.024 1 147 735 15 VAL HB H 2.083 0.007 1 148 735 15 VAL HG1 H 0.929 0.008 2 149 735 15 VAL HG2 H 0.817 0.004 2 150 735 15 VAL C C 175.952 0.100 1 151 735 15 VAL CA C 62.928 0.100 1 152 735 15 VAL CB C 32.132 0.018 1 153 735 15 VAL CG1 C 21.361 0.162 2 154 735 15 VAL CG2 C 21.226 0.105 2 155 735 15 VAL N N 129.106 0.100 1 156 736 16 LEU H H 8.815 0.015 1 157 736 16 LEU HB2 H 1.558 0.016 2 158 736 16 LEU HB3 H 1.554 0.013 2 159 736 16 LEU HD1 H 0.859 0.011 2 160 736 16 LEU HD2 H 0.985 0.031 2 161 736 16 LEU HG H 1.917 0.027 1 162 736 16 LEU CB C 42.448 0.262 1 163 736 16 LEU CD1 C 25.758 0.093 2 164 736 16 LEU CD2 C 23.450 0.218 2 165 736 16 LEU CG C 27.093 0.100 1 166 736 16 LEU N N 129.123 0.025 1 167 737 17 SER H H 8.585 0.015 1 168 737 17 SER HA H 4.647 0.006 1 169 737 17 SER HB2 H 4.043 0.001 1 170 737 17 SER HB3 H 4.043 0.001 1 171 737 17 SER C C 174.228 0.100 1 172 737 17 SER CA C 57.750 0.098 1 173 737 17 SER CB C 64.504 0.042 1 174 737 17 SER N N 117.538 0.100 1 175 738 18 ASP H H 8.552 0.004 1 176 738 18 ASP HA H 4.750 0.005 1 177 738 18 ASP HB2 H 2.741 0.013 2 178 738 18 ASP HB3 H 2.739 0.012 2 179 738 18 ASP C C 176.139 0.100 1 180 738 18 ASP CA C 54.566 0.019 1 181 738 18 ASP CB C 41.745 0.100 1 182 738 18 ASP N N 122.099 0.017 1 183 739 19 SER H H 8.313 0.005 1 184 739 19 SER HA H 4.537 0.004 1 185 739 19 SER HB2 H 3.933 0.012 2 186 739 19 SER HB3 H 3.928 0.012 2 187 739 19 SER C C 173.495 0.100 1 188 739 19 SER CA C 58.284 0.095 1 189 739 19 SER CB C 64.389 0.067 1 190 739 19 SER N N 115.658 0.075 1 191 740 20 ASP H H 8.152 0.004 1 192 740 20 ASP HA H 4.460 0.002 1 193 740 20 ASP HB2 H 2.763 0.016 2 194 740 20 ASP HB3 H 2.611 0.002 2 195 740 20 ASP CA C 56.246 0.063 1 196 740 20 ASP CB C 42.188 0.100 1 197 740 20 ASP N N 127.860 0.098 1 stop_ save_